3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone

C17H19N3O — CID 110852429

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCc3ccccc3C2)c(C)n1
InChIInChI=1S/C17H19N3O/c1-11-16(12(2)19-13(3)18-11)17(21)20-9-8-14-6-4-5-7-15(14)10-20/h4-7H,8-10H2,1-3H3
InChIKeySOMKTAONGFATJB-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.60
Rot. Bonds1

About 3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone (PubChem CID 110852429) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
PubChem CID110852429
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCc3ccccc3C2)c(C)n1
InChIInChI=1S/C17H19N3O/c1-11-16(12(2)19-13(3)18-11)17(21)20-9-8-14-6-4-5-7-15(14)10-20/h4-7H,8-10H2,1-3H3
InChIKeySOMKTAONGFATJB-UHFFFAOYSA-N
XLogP2.60
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,5-trimethylfuran-3-yl)methanone
CID 36674970
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
CID 110691665
3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 78844850
[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371759
3,4-dihydro-1H-isoquinolin-2-yl-[6-(N-ethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 109371727
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109365362
3,4-dihydro-1H-isoquinolin-2-yl-[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]methanone
CID 109371723
[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109096664
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-1H-benzimidazol-4-yl)methanone
CID 110701020
3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371704

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone (CID 110852429) is 3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCc3ccccc3C2)c(C)n1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone?
The InChIKey is SOMKTAONGFATJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-11-16(12(2)19-13(3)18-11)17(21)20-9-8-14-6-4-5-7-15(14)10-20/h4-7H,8-10H2,1-3H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone has a molecular weight of 281.36 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 110852429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).